GENERAL INFO

Title: 000293061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -820.682084686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4115 3.8765 -0.0026 4.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0085 -101.1640 -101.8438 -12.2821 0.0080 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -820.682084651 Eh
Zero-point correction 0.239712 Eh
Thermal correction to Energy 0.254870 Eh
Thermal correction to Enthalpy 0.255814 Eh
Thermal correction to Gibbs Free Energy 0.195123 Eh
Sum of electronic and zero-point Energies -820.442373 Eh
Sum of electronic and thermal Energies -820.427215 Eh
Sum of electronic and thermal Enthalpies -820.426271 Eh
Sum of electronic and thermal Free Energies -820.486962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4106 -3.8768 -0.0005 4.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8591 -101.0841 -101.8438 -12.0659 -0.0012 0.0003

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